(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide

C18H15N5O2S — CID 1343056

IUPAC(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2)N=C(Nc2nc3ccccc3s2)N1
InChIInChI=1S/C18H15N5O2S/c24-15-10-13(16(25)19-11-6-2-1-3-7-11)20-17(22-15)23-18-21-12-8-4-5-9-14(12)26-18/h1-9,13H,10H2,(H,19,25)(H2,20,21,22,23,24)/t13-/m0/s1
InChIKeyZJROFLNPYQHUQA-ZDUSSCGKSA-N
MW365.42 g/mol
LogP2.59
Rot. Bonds3

About (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 1343056) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID1343056
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2)N=C(Nc2nc3ccccc3s2)N1
InChIInChI=1S/C18H15N5O2S/c24-15-10-13(16(25)19-11-6-2-1-3-7-11)20-17(22-15)23-18-21-12-8-4-5-9-14(12)26-18/h1-9,13H,10H2,(H,19,25)(H2,20,21,22,23,24)/t13-/m0/s1
InChIKeyZJROFLNPYQHUQA-ZDUSSCGKSA-N
XLogP2.59
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343055
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2362480
(4R)-2-anilino-N-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40964701
(4S)-2-anilino-N-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41031906
(4S)-2-anilino-N-(1,3-benzodioxol-5-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182148
2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4886571
(4R)-2-(4-fluoroanilino)-N-(3-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975994
(4R)-N-(4-fluorophenyl)-2-(4-methoxyanilino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182757
ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate
CID 135829162
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
CID 135554572

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 1343056) is (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccccc2)N=C(Nc2nc3ccccc3s2)N1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is ZJROFLNPYQHUQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15N5O2S/c24-15-10-13(16(25)19-11-6-2-1-3-7-11)20-17(22-15)23-18-21-12-8-4-5-9-14(12)26-18/h1-9,13H,10H2,(H,19,25)(H2,20,21,22,23,24)/t13-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 365.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 1343056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).